2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C16H11FN2O3S — CID 4843359

IUPAC2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(C=Cc3cccc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C16H11FN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,1H3,(H,21,22)(H,18,19,20)
InChIKeyFSRKFCVXLLCVEK-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.30
Rot. Bonds3

About 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 4843359) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID4843359
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(C=Cc3cccc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C16H11FN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,1H3,(H,21,22)(H,18,19,20)
InChIKeyFSRKFCVXLLCVEK-UHFFFAOYSA-N
XLogP3.30
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6236106
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2408640
5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8853383
2,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylic acid
CID 714490
ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2398123
4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid
CID 6055068
2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217239
4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 71747651
2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 15979738
2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 75357542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 4843359) is 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(C=Cc3cccc(F)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FSRKFCVXLLCVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 4843359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).